4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline

C12H12N2O2S2 — CID 60811666

IUPAC4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESCSc1ccc(NCc2csc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C12H12N2O2S2/c1-17-11-4-2-10(3-5-11)13-7-9-6-12(14(15)16)18-8-9/h2-6,8,13H,7H2,1H3
InChIKeyGUGSRYPXEZIMML-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.99
Rot. Bonds5

About 4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline

4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline (PubChem CID 60811666) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
PubChem CID60811666
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESCSc1ccc(NCc2csc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C12H12N2O2S2/c1-17-11-4-2-10(3-5-11)13-7-9-6-12(14(15)16)18-8-9/h2-6,8,13H,7H2,1H3
InChIKeyGUGSRYPXEZIMML-UHFFFAOYSA-N
XLogP3.99
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811018
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyridin-3-amine
CID 81498068
4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 114838870
N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine
CID 60812580
2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 60812195
3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107334747
N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-5-amine
CID 60811291
3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 103773239
N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide
CID 60812074
methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60811542
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline
CID 28573211
2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107643811

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The IUPAC name of 4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline (CID 60811666) is 4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline.
What is the SMILES notation for 4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The canonical SMILES for 4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline is CSc1ccc(NCc2csc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The InChIKey is GUGSRYPXEZIMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-17-11-4-2-10(3-5-11)13-7-9-6-12(14(15)16)18-8-9/h2-6,8,13H,7H2,1H3.
What are the key properties of 4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline?
4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline has a molecular weight of 280.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline is sourced from PubChem (CID 60811666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).